(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H31ClF3N3O5 — CID 71748115

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30ClN3O3.C2HF3O2/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22;3-2(4,5)1(6)7/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26);(H,6,7)/t16-,17-;/m0./s1
InChIKeyPKTDEQPNXIJLLT-QJHJCNPRSA-N
MW509.95 g/mol
LogP2.84
Rot. Bonds5

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71748115) has the molecular formula C22H31ClF3N3O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71748115
Molecular FormulaC22H31ClF3N3O5
Molecular Weight509.95 g/mol
Exact Mass509.19
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30ClN3O3.C2HF3O2/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22;3-2(4,5)1(6)7/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26);(H,6,7)/t16-,17-;/m0./s1
InChIKeyPKTDEQPNXIJLLT-QJHJCNPRSA-N
XLogP2.84
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 71748115) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKTDEQPNXIJLLT-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H30ClN3O3.C2HF3O2/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22;3-2(4,5)1(6)7/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.95 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71748115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).